N-(2,5-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide

C28H28N2O4S — CID 46338153

IUPACN-(2,5-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
SMILESCC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N(Cc2ccc(C(=O)Nc3cc(C)ccc3C)cc2)C1=O
InChIInChI=1S/C28H28N2O4S/c1-17-6-7-19(3)25(14-17)29-27(31)23-12-9-22(10-13-23)16-30-28(32)21(5)26(35(30,33)34)24-11-8-18(2)20(4)15-24/h6-15H,16H2,1-5H3,(H,29,31)
InChIKeyQWUSCXJJQGVIRF-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.28
Rot. Bonds5

About N-(2,5-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide

N-(2,5-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide (PubChem CID 46338153) has the molecular formula C28H28N2O4S and a molecular weight of 488.61 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
PubChem CID46338153
Molecular FormulaC28H28N2O4S
Molecular Weight488.61 g/mol
Exact Mass488.18
IUPAC NameN-(2,5-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
SMILESCC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N(Cc2ccc(C(=O)Nc3cc(C)ccc3C)cc2)C1=O
InChIInChI=1S/C28H28N2O4S/c1-17-6-7-19(3)25(14-17)29-27(31)23-12-9-22(10-13-23)16-30-28(32)21(5)26(35(30,33)34)24-11-8-18(2)20(4)15-24/h6-15H,16H2,1-5H3,(H,29,31)
InChIKeyQWUSCXJJQGVIRF-UHFFFAOYSA-N
XLogP5.28
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
CID 46338154
N-(2,4-dimethylphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
CID 50790892
4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-[(2-methylphenyl)methyl]benzamide
CID 46338167
4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-propan-2-yloxypropyl)benzamide
CID 46261079
N-cyclohexyl-4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
CID 50790928
N-(2-ethylphenyl)-4-[[5-(4-methoxyphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide
CID 50790862
4-[[4-methyl-5-(4-methylphenyl)-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]-N-(3-phenylpropyl)benzamide
CID 50790852
N-(2,5-dimethylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 2596518
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-(2,5-dimethylphenyl)benzamide
CID 2884397
N-(2,5-dimethylphenyl)-1-[(4-methylphenyl)methyl]benzotriazole-5-carboxamide
CID 53111478
N-(2,5-dimethylphenyl)-4-(propanoylamino)benzamide
CID 17257324
3-(2,5-dimethylanilino)-4-(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110588682

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide (CID 46338153) is N-(2,5-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide is CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N(Cc2ccc(C(=O)Nc3cc(C)ccc3C)cc2)C1=O.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide?
The InChIKey is QWUSCXJJQGVIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4S/c1-17-6-7-19(3)25(14-17)29-27(31)23-12-9-22(10-13-23)16-30-28(32)21(5)26(35(30,33)34)24-11-8-18(2)20(4)15-24/h6-15H,16H2,1-5H3,(H,29,31).
What are the key properties of N-(2,5-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide?
N-(2,5-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide has a molecular weight of 488.61 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-[[5-(3,4-dimethylphenyl)-4-methyl-1,1,3-trioxo-1,2-thiazol-2-yl]methyl]benzamide is sourced from PubChem (CID 46338153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).